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COMGENEX-ZINC06872020

 MMsINC code: MMs01219044
Type: Neutral
Formula: C22H25F2N3O2
SMILES:   Fc1cc(ccc1)C1=NOC(C1)CN(Cc1cc(F)ccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C22H25F2N3O2/c1-22(2,3)25-21(28)27(13-15-6-4-8-17(23)10-15)14-19-12-20(26-29-19)16-7-5-9-18(24)11-16/h4-11,19H,12-14H2,1-3H3,(H,25,28)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=61.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.457 g/mol  logS: -5.19539  SlogP: 4.7345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854063  Sterimol/B1: 2.33443  Sterimol/B2: 2.94435  Sterimol/B3: 5.16702
  Sterimol/B4: 10.0415  Sterimol/L: 17.7955 
 
 Surface and Volume Properties
  Accessible surface: 677.071  Positive charged surface: 381.152  Negative charged surface: 295.92  Volume: 383.75
  Hydrophobic surface: 570.016  Hydrophilic surface: 107.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.